5-[[4-(4-fluoro-3-methylcyclohexa-2,4-dien-1-yl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole

C16H19FN4 — CID 146504420

IUPAC5-[[4-(4-fluoro-3-methylcyclohexa-2,4-dien-1-yl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole
SMILESCC1=CC(c2cnn(Cc3cc(C)nn3C)c2)CC=C1F
InChIInChI=1S/C16H19FN4/c1-11-6-13(4-5-16(11)17)14-8-18-21(9-14)10-15-7-12(2)19-20(15)3/h5-9,13H,4,10H2,1-3H3
InChIKeyQXGLILDESKVSKL-UHFFFAOYSA-N
MW286.35 g/mol
LogP3.26
Rot. Bonds3

About 5-[[4-(4-fluoro-3-methylcyclohexa-2,4-dien-1-yl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole

5-[[4-(4-fluoro-3-methylcyclohexa-2,4-dien-1-yl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole (PubChem CID 146504420) has the molecular formula C16H19FN4 and a molecular weight of 286.35 g/mol. Its IUPAC name is 5-[[4-(4-fluoro-3-methylcyclohexa-2,4-dien-1-yl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-[[4-(4-fluoro-3-methylcyclohexa-2,4-dien-1-yl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole
PubChem CID146504420
Molecular FormulaC16H19FN4
Molecular Weight286.35 g/mol
Exact Mass286.16
IUPAC Name5-[[4-(4-fluoro-3-methylcyclohexa-2,4-dien-1-yl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole
SMILESCC1=CC(c2cnn(Cc3cc(C)nn3C)c2)CC=C1F
InChIInChI=1S/C16H19FN4/c1-11-6-13(4-5-16(11)17)14-8-18-21(9-14)10-15-7-12(2)19-20(15)3/h5-9,13H,4,10H2,1-3H3
InChIKeyQXGLILDESKVSKL-UHFFFAOYSA-N
XLogP3.26
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-fluoro-3-methylcyclohexa-2,4-dien-1-yl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole?
The IUPAC name of 5-[[4-(4-fluoro-3-methylcyclohexa-2,4-dien-1-yl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole (CID 146504420) is 5-[[4-(4-fluoro-3-methylcyclohexa-2,4-dien-1-yl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole.
What is the SMILES notation for 5-[[4-(4-fluoro-3-methylcyclohexa-2,4-dien-1-yl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole?
The canonical SMILES for 5-[[4-(4-fluoro-3-methylcyclohexa-2,4-dien-1-yl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole is CC1=CC(c2cnn(Cc3cc(C)nn3C)c2)CC=C1F.
What is the InChIKey of 5-[[4-(4-fluoro-3-methylcyclohexa-2,4-dien-1-yl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole?
The InChIKey is QXGLILDESKVSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4/c1-11-6-13(4-5-16(11)17)14-8-18-21(9-14)10-15-7-12(2)19-20(15)3/h5-9,13H,4,10H2,1-3H3.
What are the key properties of 5-[[4-(4-fluoro-3-methylcyclohexa-2,4-dien-1-yl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole?
5-[[4-(4-fluoro-3-methylcyclohexa-2,4-dien-1-yl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole has a molecular weight of 286.35 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-fluoro-3-methylcyclohexa-2,4-dien-1-yl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole is sourced from PubChem (CID 146504420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).